Structure of PDB 7mx0 Chain A Binding Site BS03

Receptor Information

>7mx0 Chain A (length=180) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: WTD
• InChI: InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)
• InChIKey: YORHGKVJYLNOPJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O
  OpenEye OEToolkits 2.0.7: COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
  CACTVS 3.385: COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O
• Formula: C20 H17 F2 N3 O5
• Name: 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
• PDB chain: 7mx0 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mx0 Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
• Resolution: 2.48 Å
• Binding residue (original residue number in PDB): K34 I38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): K38 I42 H45 E65 D93 E104
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7mx0, PDBe:7mx0, PDBj:7mx0
• PDBsum: 7mx0
• UniProt: C3W5S0